methyl 2-benzylprop-2-enoate

• ChemBase ID: 288412
• Molecular Formular: C11H12O2
• Molecular Mass: 176.21178
• Monoisotopic Mass: 176.08372962
• SMILES: C=C(Cc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)C(=C)Cc1ccccc1
• InChI: InChI=1S/C11H12O2/c1-9(11(12)13-2)8-10-6-4-3-5-7-10/h3-7H,1,8H2,2H3
• InChIKey: DQQJYBYIABSMFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-benzylprop-2-enoate
• IUPAC Traditional name: methyl 2-benzylprop-2-enoate
• Synonyms: Methyl 2-benzylacrylate

Database IDs

• CAS Number: 3070-71-1
• PubChem SID: 180673943
• PubChem CID: 575761

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.886098
• LogD (pH = 7.4): 2.886098
• Log P: 2.886098
• Molar Refractivity: 51.1136 cm^3
• Polarizability: 20.060242 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%